氢键的量子化学研究.PDF

Journal of Advances in Physical Chemistry 物理化学进展, 2015, 4, 84-101 Published Online May 2015 in Hans. /journal/japc /10.12677/japc.2015.42011 A Quantum Chemistry Study of Hydrogen Bonds (1) Guangyao Zhou Beijing Kein Research Center for Natural Sciences, Beijing Email:163.com th th th Received: May 10 , 2015; accepted: May 25 , 2015; published: May 29 , 2015 Copyright © 2015 by author and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract In this paper, the coupled cluster CCSD and other quantum chemistry methods are employed to study various kinds of representative hydrogen bond systems, as well as lithium bond, sodium bond and halogen bond systems; the MO and Δρ are observed before and after the formation of hydrogen bonds. We believe that these bonds have the common underlying mechanism, and a new concept about H-bond is needed to be established. The new concept of H-bond can be described as follows: When orbital symmetries are properly matched, the intramolecular or intermolecular electrons at high-energy level (HOMO) will partially transfer to lower energy regions (LUMO) and forms electron-shared, energy-reduced, relatively stable electrostatically interacting system. Quan- tum chemistry calculations faithfully described this phenomenon and fact. With practical calcula- tion examples, the basic character of the electron transfer and the specific details of the new con- cept of H-bond are introduced. Keywords Quantum Chemistry, Hydrogen Bond, Electronegativity Equalization Principle, New Concept of H-Bond 氢键的量子化学